1 compounds in matrix
9 best compound-target hits listed
9 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T02 | T03 | T04 | T05 | T06 | T09 | T10 | T15 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0939 | 0.981 | 0.849 | 9 | 0.80 | 0.80 | 0.84 | 0.83 | 0.83 | 0.77 | 0.98 | 0.80 | 0.98 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0939 | T10 native IFP available |
T10 selection_import_t10 |
0.981 | 1.000 | 0.945 | native_similarity | final_rank_score | -17.3373 | -0.989799 | 17 | 15 | Pose |
| NMT-TY0939 | T21 native IFP available |
T21 selection_import_t21 |
0.979 | 1.000 | 0.939 | native_similarity | final_rank_score | -24.4372 | -0.970214 | 15 | 16 | Pose |
| NMT-TY0939 | T04 native IFP available |
T04 selection_import_t04 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -19.2367 | -0.935109 | 13 | 4 | Pose |
| NMT-TY0939 | T05 native IFP available |
T05 selection_import_t05 |
0.834 | 1.000 | 0.527 | native_similarity | final_rank_score | -26.9067 | -1.11268 | 14 | 10 | Pose |
| NMT-TY0939 | T06 native IFP available |
T06 selection_import_t06 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -20.3514 | -0.87606 | 16 | 3 | Pose |
| NMT-TY0939 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -22.2104 | -0.904121 | 16 | 13 | Pose |
| NMT-TY0939 | T03 native IFP available |
T03 selection_import_t03 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -30.1239 | -1.05315 | 13 | 8 | Pose |
| NMT-TY0939 | T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -20.4416 | -1.00941 | 16 | 7 | Pose |
| NMT-TY0939 | T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -26.6288 | -1.03243 | 15 | 12 | Pose |